ACCESSION: MSBNK-RIKEN-PR301105
RECORD_TITLE: Huperzine A; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Huperzine A
CH$COMPOUND_CLASS: Quinolones and derivatives
CH$FORMULA: C₁₅H₁₈N₂O
CH$EXACT_MASS: 242.322
CH$SMILES: C\C=C1\[C@H]2CC3=C(C=CC(O)=N3)[C@@]1(N)CC(C)=C2
CH$IUPAC: InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15-/m1/s1
CH$LINK: INCHIKEY ZRJBHWIHUMBLCN-HNWKQCISSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.923533
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 243.1491897

PK$SPLASH: splash10-0006-0290000000-3d23929b7f3a5360b610
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  106.06786 23.0 23
  107.06059 8.0 8
  127.05583 8.0 8
  129.06941 6.0 6
  131.07275 7.0 7
  134.06529 6.0 6
  134.10236 12.0 12
  135.05444 6.0 6
  152.05959 9.0 9
  153.06918 17.0 17
  155.08852 8.0 8
  163.07271 5.0 5
  165.06181 5.0 5
  165.07076 30.0 30
  166.0797 24.0 24
  167.07417 9.0 9
  168.07388 6.0 6
  168.08759 17.0 17
  168.15152 6.0 6
  169.08635 18.0 18
  170.06065 6.0 6
  170.09694 9.0 9
  172.07527 5.0 5
  178.0631 8.0 8
  179.07614 9.0 9
  181.10715 31.0 31
  182.05403 6.0 6
  184.06677 9.0 9
  184.07932 9.0 9
  187.08664 25.0 25
  191.07777 10.0 10
  192.08138 12.0 12
  193.0878 8.0 8
  193.09464 8.0 8
  194.0956 15.0 15
  194.104 6.0 6
  195.10031 5.0 5
  196.07169 18.0 18
  196.0831 28.0 28
  197.07913 12.0 12
  197.08809 23.0 23
  198.07503 6.0 6
  198.12666 10.0 10
  199.0719 7.0 7
  206.09558 21.0 21
  208.11464 26.0 26
  209.11166 9.0 9
  209.12119 19.0 19
  210.06738 6.0 6
  210.08505 25.0 25
  210.09451 33.0 33
  210.11354 10.0 10
  211.09639 30.0 30
  211.11128 6.0 6
  212.10272 9.0 9
  213.10187 8.0 8
  213.11731 6.0 6
  224.11023 11.0 11
  225.13541 6.0 6
  226.12071 232.0 232
  226.13863 18.0 18
  227.11485 47.0 47
  227.12488 51.0 51
  228.12747 27.0 27
  243.10617 14.0 14
  243.14935 1000.0 999
//